4-ethoxy-3-fluoro-N-(thiophen-3-ylmethyl)aniline

C13H14FNOS — CID 112685478

IUPAC4-ethoxy-3-fluoro-N-(thiophen-3-ylmethyl)aniline
SMILESCCOc1ccc(NCc2ccsc2)cc1F
InChIInChI=1S/C13H14FNOS/c1-2-16-13-4-3-11(7-12(13)14)15-8-10-5-6-17-9-10/h3-7,9,15H,2,8H2,1H3
InChIKeyJVHHXRWAYWAJEW-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.90
Rot. Bonds5

About 4-ethoxy-3-fluoro-N-(thiophen-3-ylmethyl)aniline

4-ethoxy-3-fluoro-N-(thiophen-3-ylmethyl)aniline (PubChem CID 112685478) has the molecular formula C13H14FNOS and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-ethoxy-3-fluoro-N-(thiophen-3-ylmethyl)aniline.

Molecular Properties

Compound Name4-ethoxy-3-fluoro-N-(thiophen-3-ylmethyl)aniline
PubChem CID112685478
Molecular FormulaC13H14FNOS
Molecular Weight251.33 g/mol
Exact Mass251.08
IUPAC Name4-ethoxy-3-fluoro-N-(thiophen-3-ylmethyl)aniline
SMILESCCOc1ccc(NCc2ccsc2)cc1F
InChIInChI=1S/C13H14FNOS/c1-2-16-13-4-3-11(7-12(13)14)15-8-10-5-6-17-9-10/h3-7,9,15H,2,8H2,1H3
InChIKeyJVHHXRWAYWAJEW-UHFFFAOYSA-N
XLogP3.90
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-fluoro-N-(thiophen-3-ylmethyl)aniline?
The IUPAC name of 4-ethoxy-3-fluoro-N-(thiophen-3-ylmethyl)aniline (CID 112685478) is 4-ethoxy-3-fluoro-N-(thiophen-3-ylmethyl)aniline.
What is the SMILES notation for 4-ethoxy-3-fluoro-N-(thiophen-3-ylmethyl)aniline?
The canonical SMILES for 4-ethoxy-3-fluoro-N-(thiophen-3-ylmethyl)aniline is CCOc1ccc(NCc2ccsc2)cc1F.
What is the InChIKey of 4-ethoxy-3-fluoro-N-(thiophen-3-ylmethyl)aniline?
The InChIKey is JVHHXRWAYWAJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNOS/c1-2-16-13-4-3-11(7-12(13)14)15-8-10-5-6-17-9-10/h3-7,9,15H,2,8H2,1H3.
What are the key properties of 4-ethoxy-3-fluoro-N-(thiophen-3-ylmethyl)aniline?
4-ethoxy-3-fluoro-N-(thiophen-3-ylmethyl)aniline has a molecular weight of 251.33 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-fluoro-N-(thiophen-3-ylmethyl)aniline is sourced from PubChem (CID 112685478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).